ID: ALA3666045
Chembl Id: CHEMBL3666045
PubChem CID: 66989185
Max Phase: Preclinical
Molecular Formula: C22H17N5O3
Molecular Weight: 399.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C#N)cc2c1
Standard InChI: InChI=1S/C22H17N5O3/c1-27-20(15-6-7-18-16(8-15)9-17(11-23)25-18)10-19(26-27)21(28)24-12-13-2-4-14(5-3-13)22(29)30/h2-10,25H,12H2,1H3,(H,24,28)(H,29,30)
Standard InChI Key: MTGCEAYTDNXZMD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 399.41 | Molecular Weight (Monoisotopic): 399.1331 | AlogP: 3.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.80 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: 0.16 | CX LogP: 2.69 | CX LogD: -0.44 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.25 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
